(4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

C23H18N4OS2 — CID 139235507

IUPAC(4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
SMILESCC1=CS/C(=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)N1c1ccccc1
InChIInChI=1S/C23H18N4OS2/c1-15-13-29-22(26(15)18-11-7-4-8-12-18)20-16(2)25-27(21(20)28)23-24-19(14-30-23)17-9-5-3-6-10-17/h3-14H,1-2H3/b22-20-
InChIKeyLDQOIGHVYGWKMP-XDOYNYLZSA-N
MW430.56 g/mol
LogP5.86
Rot. Bonds3

About (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

(4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (PubChem CID 139235507) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
PubChem CID139235507
Molecular FormulaC23H18N4OS2
Molecular Weight430.56 g/mol
Exact Mass430.09
IUPAC Name(4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
SMILESCC1=CS/C(=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)N1c1ccccc1
InChIInChI=1S/C23H18N4OS2/c1-15-13-29-22(26(15)18-11-7-4-8-12-18)20-16(2)25-27(21(20)28)23-24-19(14-30-23)17-9-5-3-6-10-17/h3-14H,1-2H3/b22-20-
InChIKeyLDQOIGHVYGWKMP-XDOYNYLZSA-N
XLogP5.86
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (CID 139235507) is (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is CC1=CS/C(=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)N1c1ccccc1.
What is the InChIKey of (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The InChIKey is LDQOIGHVYGWKMP-XDOYNYLZSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-15-13-29-22(26(15)18-11-7-4-8-12-18)20-16(2)25-27(21(20)28)23-24-19(14-30-23)17-9-5-3-6-10-17/h3-14H,1-2H3/b22-20-.
What are the key properties of (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
(4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one has a molecular weight of 430.56 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-4-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is sourced from PubChem (CID 139235507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).